FMO DATABASE

FMODB ID: YV4Y2

Calculation Name: 4OQZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4OQZ

Chain ID: A

ChEMBL ID:

UniProt ID: S3Z901

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	285
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3278507.454092
FMO2-HF: Nuclear repulsion	3172302.516584
FMO2-HF: Total energy	-106204.937508
FMO2-MP2: Total energy	-106512.106978

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLN)

Summations of interaction energy for fragment #1(A:3:GLN)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-5.484	0.374	6.102	-4.252	-7.707	-0.005

Interaction energy analysis for fragmet #1(A:3:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.032 / q_NPA : 0.018

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	5	VAL	0	-0.012	0.003	3.761	0.329	2.911	-0.009	-1.388	-1.184	0.005
4	A	6	THR	0	0.002	0.001	6.488	-0.441	-0.441	0.000	0.000	0.000	0.000
5	A	7	VAL	0	-0.021	-0.002	10.153	0.284	0.284	0.000	0.000	0.000	0.000
6	A	8	ILE	0	-0.003	-0.002	12.662	-0.087	-0.087	0.000	0.000	0.000	0.000
7	A	9	GLY	0	0.025	0.020	16.381	0.083	0.083	0.000	0.000	0.000	0.000
8	A	10	LEU	0	-0.005	-0.019	15.616	0.009	0.009	0.000	0.000	0.000	0.000
9	A	11	GLY	0	0.039	0.028	19.278	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	12	PRO	0	0.011	-0.017	19.612	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	13	MET	0	0.019	0.027	18.618	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	14	GLY	0	0.124	0.058	15.592	0.015	0.015	0.000	0.000	0.000	0.000
13	A	15	GLN	0	-0.047	-0.025	14.697	-0.025	-0.025	0.000	0.000	0.000	0.000
14	A	16	ALA	0	0.032	0.021	15.068	-0.058	-0.058	0.000	0.000	0.000	0.000
15	A	17	MET	0	-0.010	0.003	12.083	0.010	0.010	0.000	0.000	0.000	0.000
16	A	18	ALA	0	0.020	0.010	10.612	-0.056	-0.056	0.000	0.000	0.000	0.000
17	A	19	ALA	0	-0.021	-0.012	10.444	-0.181	-0.181	0.000	0.000	0.000	0.000
18	A	20	ALA	0	0.057	0.032	10.765	-0.077	-0.077	0.000	0.000	0.000	0.000
19	A	21	TYR	0	-0.044	-0.046	5.094	-0.057	-0.057	0.000	0.000	0.000	0.000
20	A	22	LEU	0	-0.017	-0.002	6.326	-0.418	-0.418	0.000	0.000	0.000	0.000
21	A	23	ASP	-1	-0.886	-0.920	8.392	-0.168	-0.168	0.000	0.000	0.000	0.000
22	A	24	ARG	1	0.795	0.896	6.148	-0.458	-0.458	0.000	0.000	0.000	0.000
23	A	25	GLY	0	-0.010	0.003	4.508	0.378	0.517	-0.001	-0.016	-0.121	0.000
24	A	26	TYR	0	-0.017	-0.003	2.434	-7.630	-5.197	6.094	-2.682	-5.845	-0.011
25	A	27	GLU	-1	-0.854	-0.932	3.403	-1.620	-0.916	0.018	-0.166	-0.557	0.001
26	A	28	VAL	0	-0.016	0.002	6.013	0.101	0.101	0.000	0.000	0.000	0.000
27	A	29	THR	0	-0.024	-0.004	8.480	0.104	0.104	0.000	0.000	0.000	0.000
28	A	30	LEU	0	-0.011	-0.005	11.535	0.183	0.183	0.000	0.000	0.000	0.000
29	A	31	TRP	0	0.043	0.019	14.578	0.021	0.021	0.000	0.000	0.000	0.000
30	A	32	ASN	0	0.002	-0.022	18.088	0.079	0.079	0.000	0.000	0.000	0.000
31	A	33	ARG	1	0.996	1.015	20.988	0.088	0.088	0.000	0.000	0.000	0.000
32	A	34	THR	0	-0.041	-0.022	24.147	0.007	0.007	0.000	0.000	0.000	0.000
33	A	35	ALA	0	0.078	0.036	22.467	0.001	0.001	0.000	0.000	0.000	0.000
34	A	36	SER	0	0.069	0.036	22.047	-0.020	-0.020	0.000	0.000	0.000	0.000
35	A	37	ARG	1	0.788	0.881	21.676	0.111	0.111	0.000	0.000	0.000	0.000
36	A	38	ALA	0	0.049	0.023	17.881	0.006	0.006	0.000	0.000	0.000	0.000
37	A	39	ASP	-1	-0.871	-0.921	18.317	-0.330	-0.330	0.000	0.000	0.000	0.000
38	A	40	ALA	0	-0.011	-0.016	19.395	-0.029	-0.029	0.000	0.000	0.000	0.000
39	A	41	LEU	0	-0.006	-0.002	13.628	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	42	VAL	0	0.007	0.003	14.528	-0.093	-0.093	0.000	0.000	0.000	0.000
41	A	43	ALA	0	-0.051	-0.020	16.370	-0.044	-0.044	0.000	0.000	0.000	0.000
42	A	44	ARG	1	0.791	0.868	11.729	0.406	0.406	0.000	0.000	0.000	0.000
43	A	45	GLY	0	0.000	0.009	12.507	-0.071	-0.071	0.000	0.000	0.000	0.000
44	A	46	ALA	0	-0.036	-0.009	11.363	-0.187	-0.187	0.000	0.000	0.000	0.000
45	A	47	LYS	1	0.862	0.909	8.801	2.554	2.554	0.000	0.000	0.000	0.000
46	A	48	LEU	0	-0.017	-0.010	13.735	0.020	0.020	0.000	0.000	0.000	0.000
47	A	49	ALA	0	0.014	0.015	15.468	-0.017	-0.017	0.000	0.000	0.000	0.000
48	A	50	ALA	0	-0.005	-0.018	17.287	0.061	0.061	0.000	0.000	0.000	0.000
49	A	51	THR	0	-0.075	-0.072	19.729	0.028	0.028	0.000	0.000	0.000	0.000
50	A	52	PRO	0	0.059	0.030	18.705	-0.064	-0.064	0.000	0.000	0.000	0.000
51	A	53	GLU	-1	-0.719	-0.841	17.489	-0.350	-0.350	0.000	0.000	0.000	0.000
52	A	54	GLN	0	-0.059	-0.004	16.434	-0.111	-0.111	0.000	0.000	0.000	0.000
53	A	55	ALA	0	0.004	-0.002	14.036	-0.119	-0.119	0.000	0.000	0.000	0.000
54	A	56	LEU	0	-0.020	-0.001	12.685	-0.081	-0.081	0.000	0.000	0.000	0.000
55	A	57	SER	0	-0.002	-0.029	12.494	-0.055	-0.055	0.000	0.000	0.000	0.000
56	A	58	ALA	0	-0.042	-0.006	10.408	-0.107	-0.107	0.000	0.000	0.000	0.000
57	A	59	ASN	0	-0.017	-0.005	5.896	-1.060	-1.060	0.000	0.000	0.000	0.000
58	A	60	GLU	-1	-0.778	-0.889	6.566	1.651	1.651	0.000	0.000	0.000	0.000
59	A	61	LEU	0	-0.001	0.013	6.220	0.131	0.131	0.000	0.000	0.000	0.000
60	A	62	VAL	0	0.003	-0.016	8.635	-0.466	-0.466	0.000	0.000	0.000	0.000
61	A	63	ILE	0	0.020	0.010	9.590	0.108	0.108	0.000	0.000	0.000	0.000
62	A	64	LEU	0	0.015	0.005	12.751	-0.158	-0.158	0.000	0.000	0.000	0.000
63	A	65	SER	0	-0.048	-0.024	16.560	0.057	0.057	0.000	0.000	0.000	0.000
64	A	66	LEU	0	0.002	-0.008	18.618	-0.053	-0.053	0.000	0.000	0.000	0.000
65	A	67	ILE	0	-0.041	-0.018	22.225	0.021	0.021	0.000	0.000	0.000	0.000
66	A	68	ASP	-1	-0.854	-0.923	25.605	0.064	0.064	0.000	0.000	0.000	0.000
67	A	69	TYR	0	0.043	-0.011	22.048	0.002	0.002	0.000	0.000	0.000	0.000
68	A	70	ASP	-1	-0.881	-0.925	26.094	0.039	0.039	0.000	0.000	0.000	0.000
69	A	71	ALA	0	-0.050	-0.036	25.854	-0.017	-0.017	0.000	0.000	0.000	0.000
70	A	72	MET	0	-0.024	0.013	19.824	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	73	TYR	0	0.007	0.001	23.708	-0.014	-0.014	0.000	0.000	0.000	0.000
72	A	74	GLY	0	0.038	0.025	26.100	-0.015	-0.015	0.000	0.000	0.000	0.000
73	A	75	VAL	0	-0.091	-0.046	19.862	-0.026	-0.026	0.000	0.000	0.000	0.000
74	A	76	LEU	0	-0.010	-0.022	20.209	-0.025	-0.025	0.000	0.000	0.000	0.000
75	A	77	GLU	-1	-0.957	-0.956	23.025	-0.089	-0.089	0.000	0.000	0.000	0.000
76	A	78	GLY	0	-0.032	-0.011	26.237	-0.015	-0.015	0.000	0.000	0.000	0.000
77	A	79	ALA	0	-0.054	-0.035	20.530	-0.030	-0.030	0.000	0.000	0.000	0.000
78	A	80	GLU	-1	-0.784	-0.887	20.838	-0.089	-0.089	0.000	0.000	0.000	0.000
79	A	81	GLU	-1	-0.881	-0.955	21.381	-0.174	-0.174	0.000	0.000	0.000	0.000
80	A	82	ALA	0	-0.073	-0.030	16.996	-0.025	-0.025	0.000	0.000	0.000	0.000
81	A	83	VAL	0	-0.017	-0.014	16.113	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	84	ALA	0	0.007	0.019	16.720	0.064	0.064	0.000	0.000	0.000	0.000
83	A	85	GLY	0	-0.064	-0.038	14.139	-0.075	-0.075	0.000	0.000	0.000	0.000
84	A	86	ARG	1	0.820	0.920	11.561	0.486	0.486	0.000	0.000	0.000	0.000
85	A	87	VAL	0	-0.005	0.007	10.229	0.023	0.023	0.000	0.000	0.000	0.000
86	A	88	LEU	0	0.012	0.001	11.897	0.029	0.029	0.000	0.000	0.000	0.000
87	A	89	VAL	0	0.004	0.001	11.501	0.026	0.026	0.000	0.000	0.000	0.000
88	A	90	ASN	0	0.006	-0.001	14.611	-0.094	-0.094	0.000	0.000	0.000	0.000
89	A	91	LEU	0	0.014	0.003	14.604	0.040	0.040	0.000	0.000	0.000	0.000
90	A	92	SER	0	-0.014	-0.011	19.047	-0.035	-0.035	0.000	0.000	0.000	0.000
91	A	93	SER	0	-0.017	0.000	22.356	0.010	0.010	0.000	0.000	0.000	0.000
92	A	94	ASP	-1	-0.713	-0.836	24.845	0.098	0.098	0.000	0.000	0.000	0.000
93	A	95	THR	0	-0.027	-0.032	27.517	0.020	0.020	0.000	0.000	0.000	0.000
94	A	96	PRO	0	-0.019	-0.013	27.997	0.002	0.002	0.000	0.000	0.000	0.000
95	A	97	GLU	-1	-0.820	-0.901	28.332	0.165	0.165	0.000	0.000	0.000	0.000
96	A	98	LYS	1	0.802	0.896	28.740	-0.086	-0.086	0.000	0.000	0.000	0.000
97	A	99	ALA	0	0.058	0.033	24.210	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	100	ARG	1	0.717	0.795	24.693	-0.197	-0.197	0.000	0.000	0.000	0.000
99	A	101	ALA	0	-0.064	-0.033	26.889	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	102	ALA	0	0.040	0.022	23.288	-0.012	-0.012	0.000	0.000	0.000	0.000
101	A	103	ALA	0	0.020	0.001	21.656	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	104	ARG	1	0.905	0.963	22.630	-0.116	-0.116	0.000	0.000	0.000	0.000
103	A	105	ARG	1	0.836	0.908	24.454	0.005	0.005	0.000	0.000	0.000	0.000
104	A	106	VAL	0	0.011	-0.001	18.070	-0.021	-0.021	0.000	0.000	0.000	0.000
105	A	107	ALA	0	-0.015	-0.005	20.574	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	108	GLU	-1	-0.938	-0.958	21.956	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	109	LEU	0	-0.056	-0.016	21.653	-0.018	-0.018	0.000	0.000	0.000	0.000
108	A	110	GLY	0	0.013	0.012	20.156	-0.031	-0.031	0.000	0.000	0.000	0.000
109	A	111	GLY	0	0.015	0.023	16.519	-0.025	-0.025	0.000	0.000	0.000	0.000
110	A	112	THR	0	-0.077	-0.052	14.370	0.080	0.080	0.000	0.000	0.000	0.000
111	A	113	HIS	0	-0.006	-0.010	15.828	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	114	LEU	0	-0.039	-0.018	12.953	0.039	0.039	0.000	0.000	0.000	0.000
113	A	115	THR	0	-0.012	-0.016	16.964	-0.032	-0.032	0.000	0.000	0.000	0.000
114	A	116	GLY	0	0.050	0.008	17.961	0.072	0.072	0.000	0.000	0.000	0.000
115	A	117	GLY	0	-0.042	-0.019	18.878	-0.067	-0.067	0.000	0.000	0.000	0.000
116	A	118	VAL	0	-0.024	-0.023	17.405	0.023	0.023	0.000	0.000	0.000	0.000
117	A	119	LEU	0	-0.022	-0.007	20.046	-0.055	-0.055	0.000	0.000	0.000	0.000
118	A	120	SER	0	0.055	-0.004	19.359	0.028	0.028	0.000	0.000	0.000	0.000
119	A	121	PRO	0	0.004	0.023	21.379	-0.022	-0.022	0.000	0.000	0.000	0.000
120	A	122	PRO	0	0.045	-0.001	19.637	0.023	0.023	0.000	0.000	0.000	0.000
121	A	123	PRO	0	-0.028	-0.017	18.812	0.004	0.004	0.000	0.000	0.000	0.000
122	A	124	GLY	0	0.006	0.015	19.666	0.008	0.008	0.000	0.000	0.000	0.000
123	A	125	ILE	0	-0.015	-0.010	13.930	0.065	0.065	0.000	0.000	0.000	0.000
124	A	126	GLY	0	0.003	0.009	12.695	-0.058	-0.058	0.000	0.000	0.000	0.000
125	A	127	SER	0	-0.026	-0.001	13.660	0.092	0.092	0.000	0.000	0.000	0.000
126	A	128	PRO	0	0.017	-0.001	15.965	0.068	0.068	0.000	0.000	0.000	0.000
127	A	129	ASP	-1	-0.826	-0.917	16.864	0.479	0.479	0.000	0.000	0.000	0.000
128	A	130	MET	0	-0.041	0.007	18.303	-0.040	-0.040	0.000	0.000	0.000	0.000
129	A	131	SER	0	0.033	0.006	18.582	0.092	0.092	0.000	0.000	0.000	0.000
130	A	132	THR	0	-0.012	-0.005	16.568	-0.087	-0.087	0.000	0.000	0.000	0.000
131	A	133	PHE	0	0.002	0.014	18.892	0.073	0.073	0.000	0.000	0.000	0.000
132	A	134	TYR	0	0.064	0.008	14.090	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	135	SER	0	-0.066	-0.039	19.084	-0.017	-0.017	0.000	0.000	0.000	0.000
134	A	136	GLY	0	0.034	0.032	19.046	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	137	PRO	0	0.039	0.012	16.748	0.034	0.034	0.000	0.000	0.000	0.000
136	A	138	ARG	1	0.785	0.863	16.216	-0.743	-0.743	0.000	0.000	0.000	0.000
137	A	139	ALA	0	-0.010	-0.010	14.648	0.122	0.122	0.000	0.000	0.000	0.000
138	A	140	ALA	0	0.052	0.032	12.012	0.179	0.179	0.000	0.000	0.000	0.000
139	A	141	TYR	0	-0.009	-0.028	11.245	0.258	0.258	0.000	0.000	0.000	0.000
140	A	142	ASP	-1	-0.812	-0.883	11.606	1.357	1.357	0.000	0.000	0.000	0.000
141	A	143	GLN	0	-0.104	-0.037	7.318	0.010	0.010	0.000	0.000	0.000	0.000
142	A	144	HIS	0	-0.007	-0.014	5.723	2.075	2.075	0.000	0.000	0.000	0.000
143	A	145	ARG	1	0.813	0.918	7.885	-1.212	-1.212	0.000	0.000	0.000	0.000
144	A	146	ALA	0	0.031	0.007	7.218	-0.262	-0.262	0.000	0.000	0.000	0.000
145	A	147	ALA	0	0.032	0.020	5.026	-0.203	-0.203	0.000	0.000	0.000	0.000
146	A	148	LEU	0	-0.018	-0.004	6.779	-1.023	-1.023	0.000	0.000	0.000	0.000
147	A	149	GLU	-1	-0.810	-0.893	10.435	1.237	1.237	0.000	0.000	0.000	0.000
148	A	150	VAL	0	-0.052	-0.005	5.764	-0.194	-0.194	0.000	0.000	0.000	0.000
149	A	151	ILE	0	-0.003	-0.007	9.234	-0.308	-0.308	0.000	0.000	0.000	0.000
150	A	152	THR	0	-0.013	-0.019	12.231	-0.125	-0.125	0.000	0.000	0.000	0.000
151	A	153	GLY	0	0.011	0.024	13.744	0.117	0.117	0.000	0.000	0.000	0.000
152	A	154	LYS	1	0.783	0.894	14.785	-0.489	-0.489	0.000	0.000	0.000	0.000
153	A	155	THR	0	-0.014	-0.007	14.150	-0.029	-0.029	0.000	0.000	0.000	0.000
154	A	156	ASP	-1	-0.833	-0.903	17.409	0.544	0.544	0.000	0.000	0.000	0.000
155	A	157	TYR	0	-0.026	-0.019	17.649	-0.059	-0.059	0.000	0.000	0.000	0.000
156	A	158	ARG	1	0.853	0.898	19.935	-0.492	-0.492	0.000	0.000	0.000	0.000
157	A	159	GLY	0	0.016	-0.002	22.104	-0.044	-0.044	0.000	0.000	0.000	0.000
158	A	160	GLU	-1	-0.792	-0.899	20.785	0.507	0.507	0.000	0.000	0.000	0.000
159	A	161	ASP	-1	-0.768	-0.843	22.851	0.247	0.247	0.000	0.000	0.000	0.000
160	A	162	PRO	0	0.053	0.036	22.596	0.020	0.020	0.000	0.000	0.000	0.000
161	A	163	GLY	0	0.010	0.020	23.623	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	164	LEU	0	-0.010	-0.002	24.971	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	165	ALA	0	0.000	0.007	21.856	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	166	ALA	0	0.057	0.027	23.833	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	167	LEU	0	-0.046	-0.022	25.784	-0.021	-0.021	0.000	0.000	0.000	0.000
166	A	168	MET	0	-0.015	-0.002	25.693	-0.018	-0.018	0.000	0.000	0.000	0.000
167	A	169	TYR	0	0.008	0.006	24.253	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	170	GLN	0	-0.026	-0.031	26.807	-0.024	-0.024	0.000	0.000	0.000	0.000
169	A	171	LEU	0	-0.028	-0.007	30.248	-0.016	-0.016	0.000	0.000	0.000	0.000
170	A	172	ASN	0	0.015	0.002	28.079	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	173	MET	0	-0.017	-0.007	28.596	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	174	VAL	0	-0.040	-0.020	31.309	-0.016	-0.016	0.000	0.000	0.000	0.000
173	A	175	VAL	0	-0.003	0.007	33.447	-0.011	-0.011	0.000	0.000	0.000	0.000
174	A	176	PHE	0	0.004	-0.003	30.886	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	177	TRP	0	0.014	0.001	30.680	-0.011	-0.011	0.000	0.000	0.000	0.000
176	A	178	PRO	0	0.018	0.004	35.551	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	179	ALA	0	0.026	0.037	35.845	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	180	MET	0	0.001	0.008	33.893	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	181	LEU	0	-0.018	-0.001	37.175	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	182	SER	0	-0.041	-0.036	40.302	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	183	TYR	0	-0.009	-0.011	38.026	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	184	TRP	0	-0.018	-0.022	35.953	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	185	GLN	0	-0.011	-0.017	42.328	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	186	ALA	0	0.002	0.000	44.323	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	187	VAL	0	-0.026	-0.021	42.214	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	188	ALA	0	-0.003	0.001	45.526	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	189	LEU	0	-0.016	-0.007	48.060	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	190	ALA	0	-0.015	-0.008	48.012	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	191	ASP	-1	-0.929	-0.956	48.661	0.046	0.046	0.000	0.000	0.000	0.000
190	A	192	ALA	0	-0.016	-0.006	50.570	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	193	HIS	0	-0.093	-0.051	53.230	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	194	GLY	0	-0.058	-0.017	53.716	0.000	0.000	0.000	0.000	0.000	0.000
193	A	195	LEU	0	-0.065	-0.028	49.795	0.001	0.001	0.000	0.000	0.000	0.000
194	A	196	THR	0	-0.016	-0.050	45.873	0.001	0.001	0.000	0.000	0.000	0.000
195	A	197	ALA	0	0.039	-0.002	42.006	0.003	0.003	0.000	0.000	0.000	0.000
196	A	198	ALA	0	-0.015	-0.007	41.959	0.007	0.007	0.000	0.000	0.000	0.000
197	A	199	ASP	-1	-0.813	-0.869	42.954	0.072	0.072	0.000	0.000	0.000	0.000
198	A	200	ILE	0	0.021	0.004	43.827	0.004	0.004	0.000	0.000	0.000	0.000
199	A	201	ALA	0	0.006	0.021	39.719	0.005	0.005	0.000	0.000	0.000	0.000
200	A	202	PRO	0	-0.011	0.003	40.646	0.009	0.009	0.000	0.000	0.000	0.000
201	A	203	TYR	0	0.022	0.015	41.882	0.007	0.007	0.000	0.000	0.000	0.000
202	A	204	VAL	0	-0.005	0.001	39.740	0.004	0.004	0.000	0.000	0.000	0.000
203	A	205	SER	0	-0.034	-0.030	37.622	0.008	0.008	0.000	0.000	0.000	0.000
204	A	206	GLU	-1	-0.933	-0.967	38.770	0.151	0.151	0.000	0.000	0.000	0.000
205	A	207	ASN	0	-0.035	-0.009	41.222	0.004	0.004	0.000	0.000	0.000	0.000
206	A	208	PHE	0	-0.034	-0.030	36.872	0.004	0.004	0.000	0.000	0.000	0.000
207	A	209	ALA	0	-0.025	-0.005	37.002	0.010	0.010	0.000	0.000	0.000	0.000
208	A	210	GLY	0	0.019	0.002	38.024	0.007	0.007	0.000	0.000	0.000	0.000
209	A	211	MET	0	-0.013	-0.009	38.868	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	212	GLY	0	0.011	0.007	37.752	0.001	0.001	0.000	0.000	0.000	0.000
211	A	213	GLN	0	-0.016	-0.010	38.452	0.004	0.004	0.000	0.000	0.000	0.000
212	A	214	PHE	0	-0.018	-0.008	41.672	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	215	ILE	0	-0.014	-0.005	36.568	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	216	ASP	-1	-0.863	-0.919	37.850	0.213	0.213	0.000	0.000	0.000	0.000
215	A	217	PHE	0	-0.042	-0.022	40.557	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	218	TYR	0	-0.048	-0.059	43.593	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	219	ALA	0	0.009	0.012	39.876	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	220	ALA	0	0.015	0.006	41.907	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	221	ARG	1	0.746	0.873	43.646	-0.123	-0.123	0.000	0.000	0.000	0.000
220	A	222	ILE	0	-0.001	-0.011	43.023	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	223	ASP	-1	-0.918	-0.957	40.063	0.174	0.174	0.000	0.000	0.000	0.000
222	A	224	ALA	0	-0.071	-0.026	43.414	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	225	GLY	0	-0.030	-0.012	46.573	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	226	ASN	0	-0.059	-0.024	48.631	-0.010	-0.010	0.000	0.000	0.000	0.000
225	A	227	HIS	0	0.044	0.008	46.893	0.001	0.001	0.000	0.000	0.000	0.000
226	A	228	ALA	0	0.041	0.010	51.515	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	229	GLY	0	0.065	0.032	54.865	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	230	ASP	-1	-0.867	-0.904	53.766	0.103	0.103	0.000	0.000	0.000	0.000
229	A	231	VAL	0	0.017	0.015	51.295	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	232	ASP	-1	-0.778	-0.833	51.537	0.103	0.103	0.000	0.000	0.000	0.000
231	A	233	ARG	1	0.877	0.881	54.083	-0.086	-0.086	0.000	0.000	0.000	0.000
232	A	234	LEU	0	0.010	0.016	52.265	0.000	0.000	0.000	0.000	0.000	0.000
233	A	235	SER	0	0.001	0.003	55.010	0.000	0.000	0.000	0.000	0.000	0.000
234	A	236	MET	0	-0.010	0.012	55.649	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	237	GLY	0	0.032	0.031	53.278	0.000	0.000	0.000	0.000	0.000	0.000
236	A	238	VAL	0	0.023	0.003	53.928	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	239	ALA	0	0.005	0.003	56.020	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	240	SER	0	0.006	-0.003	53.343	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	241	MET	0	-0.040	-0.016	49.973	0.001	0.001	0.000	0.000	0.000	0.000
240	A	242	GLU	-1	-0.819	-0.909	53.856	0.057	0.057	0.000	0.000	0.000	0.000
241	A	243	HIS	0	0.004	0.016	56.771	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	244	VAL	0	0.007	0.025	50.522	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	245	VAL	0	-0.022	-0.006	53.374	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	246	HIS	0	-0.067	-0.038	54.931	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	247	THR	0	0.044	0.012	55.067	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	248	ASN	0	-0.056	-0.018	51.157	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	249	ALA	0	0.018	0.010	54.546	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	250	ASP	-1	-0.939	-0.972	57.524	0.046	0.046	0.000	0.000	0.000	0.000
249	A	251	SER	0	-0.059	-0.036	55.331	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	252	GLY	0	-0.034	-0.011	56.500	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	253	VAL	0	-0.049	-0.017	50.740	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	254	ASP	-1	-0.833	-0.924	49.307	0.055	0.055	0.000	0.000	0.000	0.000
253	A	255	THR	0	0.014	-0.002	51.341	0.003	0.003	0.000	0.000	0.000	0.000
254	A	256	ALA	0	-0.027	-0.004	48.925	0.002	0.002	0.000	0.000	0.000	0.000
255	A	257	PHE	0	0.023	0.006	42.911	0.003	0.003	0.000	0.000	0.000	0.000
256	A	258	PRO	0	0.005	-0.003	47.253	0.003	0.003	0.000	0.000	0.000	0.000
257	A	259	ARG	1	0.938	0.959	49.704	-0.054	-0.054	0.000	0.000	0.000	0.000
258	A	260	ALA	0	0.011	0.020	47.062	0.001	0.001	0.000	0.000	0.000	0.000
259	A	261	VAL	0	-0.034	-0.012	46.141	0.004	0.004	0.000	0.000	0.000	0.000
260	A	262	LEU	0	-0.008	0.001	48.819	0.001	0.001	0.000	0.000	0.000	0.000
261	A	263	ASP	-1	-0.890	-0.958	51.801	0.063	0.063	0.000	0.000	0.000	0.000
262	A	264	ALA	0	-0.081	-0.040	48.779	0.000	0.000	0.000	0.000	0.000	0.000
263	A	265	PHE	0	-0.036	-0.020	48.516	0.003	0.003	0.000	0.000	0.000	0.000
264	A	266	HIS	0	0.010	-0.019	52.800	0.000	0.000	0.000	0.000	0.000	0.000
265	A	267	ARG	1	0.927	0.987	48.274	-0.082	-0.082	0.000	0.000	0.000	0.000
266	A	268	GLY	0	-0.028	-0.051	52.901	0.004	0.004	0.000	0.000	0.000	0.000
267	A	269	ALA	0	-0.005	0.004	54.518	0.000	0.000	0.000	0.000	0.000	0.000
268	A	270	ASP	-1	-0.915	-0.944	57.618	0.061	0.061	0.000	0.000	0.000	0.000
269	A	271	ALA	0	-0.042	-0.014	56.281	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	272	GLY	0	-0.003	-0.004	58.390	0.000	0.000	0.000	0.000	0.000	0.000
271	A	273	PHE	0	-0.102	-0.078	53.389	0.003	0.003	0.000	0.000	0.000	0.000
272	A	274	GLY	0	0.129	0.106	55.222	0.003	0.003	0.000	0.000	0.000	0.000
273	A	275	ALA	0	-0.048	-0.037	56.324	0.002	0.002	0.000	0.000	0.000	0.000
274	A	276	ASP	-1	-0.865	-0.921	55.448	0.081	0.081	0.000	0.000	0.000	0.000
275	A	277	SER	0	-0.073	-0.049	51.134	0.002	0.002	0.000	0.000	0.000	0.000
276	A	278	PHE	0	0.032	-0.006	46.469	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	279	SER	0	-0.003	-0.009	47.524	0.003	0.003	0.000	0.000	0.000	0.000
278	A	280	SER	0	-0.062	-0.055	48.114	0.004	0.004	0.000	0.000	0.000	0.000
279	A	281	VAL	0	0.071	0.027	48.887	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	282	ILE	0	0.050	0.030	43.738	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	283	LYS	1	0.771	0.893	46.121	-0.098	-0.098	0.000	0.000	0.000	0.000
282	A	284	LEU	0	-0.019	0.004	48.477	-0.005	-0.005	0.000	0.000	0.000	0.000
283	A	285	MET	0	-0.050	-0.018	44.006	0.000	0.000	0.000	0.000	0.000	0.000
284	A	286	LYS	1	0.924	0.971	41.876	-0.135	-0.135	0.000	0.000	0.000	0.000
285	A	287	LYS	1	0.995	1.006	41.232	-0.112	-0.112	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLN)